ethane;2-methyl-4-propan-2-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carbaldehyde

C15H25N3O — CID 176927606

IUPACethane;2-methyl-4-propan-2-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carbaldehyde
SMILESCC.Cc1nc2c(c(C(C)C)n1)CCCN(C=O)C2
InChIInChI=1S/C13H19N3O.C2H6/c1-9(2)13-11-5-4-6-16(8-17)7-12(11)14-10(3)15-13;1-2/h8-9H,4-7H2,1-3H3;1-2H3
InChIKeyXSTQOHNSBSXRAL-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.84
Rot. Bonds2

About ethane;2-methyl-4-propan-2-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carbaldehyde

ethane;2-methyl-4-propan-2-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carbaldehyde (PubChem CID 176927606) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is ethane;2-methyl-4-propan-2-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carbaldehyde.

Molecular Properties

Compound Nameethane;2-methyl-4-propan-2-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carbaldehyde
PubChem CID176927606
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Nameethane;2-methyl-4-propan-2-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carbaldehyde
SMILESCC.Cc1nc2c(c(C(C)C)n1)CCCN(C=O)C2
InChIInChI=1S/C13H19N3O.C2H6/c1-9(2)13-11-5-4-6-16(8-17)7-12(11)14-10(3)15-13;1-2/h8-9H,4-7H2,1-3H3;1-2H3
InChIKeyXSTQOHNSBSXRAL-UHFFFAOYSA-N
XLogP2.84
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-4-propan-2-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carbaldehyde?
The IUPAC name of ethane;2-methyl-4-propan-2-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carbaldehyde (CID 176927606) is ethane;2-methyl-4-propan-2-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carbaldehyde.
What is the SMILES notation for ethane;2-methyl-4-propan-2-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carbaldehyde?
The canonical SMILES for ethane;2-methyl-4-propan-2-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carbaldehyde is CC.Cc1nc2c(c(C(C)C)n1)CCCN(C=O)C2.
What is the InChIKey of ethane;2-methyl-4-propan-2-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carbaldehyde?
The InChIKey is XSTQOHNSBSXRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O.C2H6/c1-9(2)13-11-5-4-6-16(8-17)7-12(11)14-10(3)15-13;1-2/h8-9H,4-7H2,1-3H3;1-2H3.
What are the key properties of ethane;2-methyl-4-propan-2-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carbaldehyde?
ethane;2-methyl-4-propan-2-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carbaldehyde has a molecular weight of 263.38 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-4-propan-2-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carbaldehyde is sourced from PubChem (CID 176927606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).